V4(OF3)3

Alexandria ALEX

Alex-ID: agm005281548 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

V4(OF3)3

Alex-ID

agm005281548

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

436.87

Å³

晶胞参数 a

5.3125

晶胞参数 b

5.4150

晶胞参数 c

17.6472

α 角

89.47

β 角

98.20

γ 角

119.35

组成

元素组成（原子分数）

组成信息

化学式

V4(OF3)3

8.00 · 25.0%

6.00 · 18.8%

18.00 · 56.3%

能量与稳定性

凸包上方能量

0.0015

eV/atom

形成能

-2.9620

eV/atom

校正后总能量

-223.0525

原始总能量

-205.3828

电子结构

间接带隙

1.4543

直接带隙

1.5860

费米能级态密度

-0.0004

总磁矩

10.0000

μB

其他信息

原型 ID

A3B4C9_125_spg1

分解产物

VOF2 V4OF11

计算时间

2024-10-11 00:03:51

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005281548).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005281548
data_agm005281548
_cell_length_a     5.31248
_cell_length_b     5.41501
_cell_length_c     17.64715
_cell_angle_alpha  89.46685
_cell_angle_beta   98.20293
_cell_angle_gamma  119.35402
_cell_volume       436.86820
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.75618 0.38027 0.12457 1.00000
  V2 V 0.74114 0.89200 0.63090 1.00000
  V3 V 0.52486 0.73433 0.24950 1.00000
  V4 V 0.49641 0.23889 0.74927 1.00000
  V5 V 0.21588 0.09581 0.37389 1.00000
  V6 V 0.24794 0.65322 0.86885 1.00000
  V7 V 0.99033 0.02571 0.00034 1.00000
  V8 V 0.96872 0.46860 0.50612 1.00000
  O1 O 0.80554 0.19104 0.55971 1.00000
  O2 O 0.86443 0.20412 0.04495 1.00000
  O3 O 0.86381 0.91448 0.33127 1.00000
  O4 O 0.64228 0.55225 0.20283 1.00000
  O5 O 0.67069 0.04766 0.70123 1.00000
  O6 O 0.29816 0.92115 0.81230 1.00000
  F1 F 0.34574 0.15684 0.07787 1.00000
  F2 F 0.79793 0.68190 0.05738 1.00000
  F3 F 0.71202 0.07787 0.19177 1.00000
  F4 F 0.36538 0.95371 0.30027 1.00000
  F5 F 0.33162 0.66384 0.58247 1.00000
  F6 F 0.31874 0.44544 0.79083 1.00000
  F7 F 0.16404 0.60826 0.17218 1.00000
  F8 F 0.16838 0.08046 0.66368 1.00000
  F9 F 0.16438 0.29790 0.45667 1.00000
  F10 F 0.30283 0.43478 0.31510 1.00000
  F11 F 0.71448 0.56891 0.68816 1.00000
  F12 F 0.82640 0.70536 0.54553 1.00000
  F13 F 0.82463 0.41507 0.83526 1.00000
  F14 F 0.16255 0.80186 0.95599 1.00000
  F15 F 0.64983 0.32970 0.41919 1.00000
  F16 F 0.20412 0.32326 0.93301 1.00000
  F17 F 0.19481 0.80526 0.44393 1.00000
  F18 F 0.66575 0.83004 0.91496 1.00000

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